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NCID-ZINC05010914

 MMsINC code: MMs02427528
Type: Ionized
Formula: C26H36F3N3OS+2
SMILES:   S1c2c(N(c3c1cccc3)CCC[NH+]1CC[NH+](CC1)CCOCCCC)cc(cc2)C(F)(F
)F
InChI:   InChI=1/C26H34F3N3OS/c1-2-3-18-33-19-17-31-15-13-30(14-16-31)11-6-12-32-22-7-4-5-8-24(22)34-25-10-9-21(20-23(25)32)26(27,28)29/h4-5,7-10,20H,2-3,6,11-19H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.654 g/mol  logS: -6.0812  SlogP: 3.6098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628114  Sterimol/B1: 2.43141  Sterimol/B2: 3.59569  Sterimol/B3: 5.52229
  Sterimol/B4: 8.92459  Sterimol/L: 19.4751 
 
 Surface and Volume Properties
  Accessible surface: 815.33  Positive charged surface: 551.981  Negative charged surface: 263.349  Volume: 477.375
  Hydrophobic surface: 614.371  Hydrophilic surface: 200.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02427527
NCID-ZINC05010914